3-[3-(furan-2-yl)-1H-pyrazol-1-yl]-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 557643
• Molecular Formular: C18H17N3O5S
• Molecular Mass: 387.40968
• Monoisotopic Mass: 387.08889166
• SMILES: S(=O)(=O)(c1cc(n2nc(cc2)c2occc2)cc(C(=O)O)c1)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCC1)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H17N3O5S/c22-18(23)13-10-14(21-8-5-16(19-21)17-4-3-9-26-17)12-15(11-13)27(24,25)20-6-1-2-7-20/h3-5,8-12H,1-2,6-7H2,(H,22,23)
• InChIKey: SCXKQABIGGIPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(furan-2-yl)-1H-pyrazol-1-yl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-[3-(furan-2-yl)pyrazol-1-yl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 3-[3-(2-furyl)-1H-pyrazol-1-yl]-5-(pyrrolidin-1-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6087682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38199463
• LogD (pH = 7.4): -1.0709025
• Log P: 2.26915
• Molar Refractivity: 98.3233 cm^3
• Polarizability: 39.49683 Å^3
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.98
• LOG S: -4.57
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 4